A Chemographic Audit of Anti-Coronavirus Structure-Activity Information from Public Databases (ChEMBL)

Discovery of drugs against newly emerged
pathogenic agents like the SARS-CoV-2 coronavirus (CoV) must be based on
previous research against related species. Scientists need to get acquainted
with and develop a global oversight over so-far tested molecules. Chemography
(herein used Generative Topographic Mapping, in particular) places structures
on a human-readable 2D map (obtained by dimensionality reduction of the
chemical space of molecular descriptors) and is thus well suited for such an
audit.

The
goal is to map medicinal chemistry efforts so far targeted against CoVs. This
includes comparing libraries tested against various virus species/genera,
predicting their polypharmacological profiles and highlighting often
encountered chemotypes. Maps are challenged to provide predictive activity
landscapes against viral proteins. Definition of “anti-CoV” map zones led to
selection of therein residing 380 potential anti-CoV agents, out of a vast pool
of 800M organic compounds.